Try beta.chemspider
2-(2,3-Dihydro-1H-inden-5-yloxy)-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]acetamide
FC(F)(F)c2cc(c(N1CCOCC1)cc2)NC(=O)COc3cc4c(cc3)CCC4
InChI=1S/C22H23F3N2O3/c23-22(24,25)17-5-7-20(27-8-10-29-11-9-27)19(13-17)26-21(28)14-30-18-6-4-15-2-1-3-16(15)12-18/h4-7,12-13H,1-3,8-11,14H2,(H,26,28)
XJJPDHJXGAUYPE-UHFFFAOYSA-N
CSID:6199475, http://www.chemspider.com/Chemical-Structure.6199475.html (accessed 12:15, May 22, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.52 (Adapted Stein & Brown method) Melting Pt (deg C): 224.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-011 (Modified Grain method) Subcooled liquid VP: 6.54E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.6942 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4932 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.69E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.849E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -9.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.941 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6629 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4308 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8647 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2111 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6421 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.72E-007 Pa (6.54E-009 mm Hg) Log Koa (Koawin est ): 13.941 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.44 Octanol/air (Koa) model: 21.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 354.8093 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.705 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.443750 E-17 cm3/molecule-sec Half-Life = 0.100 Days (at 7E11 mol/cm3) Half-Life = 2.403 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4974 Log Koc: 3.697 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.471 (BCF = 296.1) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 3.69E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.253E+008 hours (1.356E+007 days) Half-Life from Model Lake : 3.549E+009 hours (1.479E+008 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00101 0.556 1000 Water 4.36 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 2.56 3.89e+004 0 Persistence Time: 7.2e+003 hr
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